4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile

C16H12FN3 — CID 60716258

IUPAC4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile
SMILESN#CCc1ccc(NCc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C16H12FN3/c17-16-9-13(10-19)1-4-14(16)11-20-15-5-2-12(3-6-15)7-8-18/h1-6,9,20H,7,11H2
InChIKeyCSFWPRYEAKQJJT-UHFFFAOYSA-N
MW265.29 g/mol
LogP3.38
Rot. Bonds4

About 4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile

4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile (PubChem CID 60716258) has the molecular formula C16H12FN3 and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile
PubChem CID60716258
Molecular FormulaC16H12FN3
Molecular Weight265.29 g/mol
Exact Mass265.10
IUPAC Name4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile
SMILESN#CCc1ccc(NCc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C16H12FN3/c17-16-9-13(10-19)1-4-14(16)11-20-15-5-2-12(3-6-15)7-8-18/h1-6,9,20H,7,11H2
InChIKeyCSFWPRYEAKQJJT-UHFFFAOYSA-N
XLogP3.38
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile
CID 28583209
2-[4-[(2-fluorophenyl)methylamino]phenyl]acetonitrile
CID 43231833
4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
CID 81273859
2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile
CID 43722164
3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750
4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
CID 28575181
3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380821
2-[4-[(4-chloro-2-methylphenyl)methylamino]phenyl]acetonitrile
CID 104854012
4-[(3-bromo-4-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 63997444
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile
CID 102847201
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile (CID 60716258) is 4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile is N#CCc1ccc(NCc2ccc(C#N)cc2F)cc1.
What is the InChIKey of 4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile?
The InChIKey is CSFWPRYEAKQJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3/c17-16-9-13(10-19)1-4-14(16)11-20-15-5-2-12(3-6-15)7-8-18/h1-6,9,20H,7,11H2.
What are the key properties of 4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile?
4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile has a molecular weight of 265.29 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 60716258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).